| Compound | Lobatosides E |
| NPACT-Id | NPACT00720 |
| IUPAC | - |
| Synonyms | - |
| PubChem Id | 21672412 |
| Class | Saponin |
| In-vitro anticancer activity | 11 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | KWELEGZHIBQWTP-AFQWLOBRSA-N |
| InChi | 1S/C65H102O31/c1-26-48-49(92-53-45(80)42(77)39(74)31(21-66)88-53)47(82)55(87-26)93-50-38(73)30(70)23-86-56(50)96-58(83)65-15-13-59(2,3)17-28(65)27-9-10-35-61(5)18-29(69)52(62(6,25-68)34(61)11-12-64(35,8)63(27,7)14-16-65)95-57-51(44(79)40(75)32(22-67)89-57 |
| SMILES | O1[C@@H]2[C@]([C@H]3[C@@]([C@@H]4[C@]([C@]5(C(=CC4)[C@H]4[C@@](CC5)(CCC(C4)(C)C)C(=O)O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H]([C@H](OC(=O)C[C@@](O)(CC(=O)OC[C@H]5O[C@@H](O[C@H]6[C@H]1O[C@@H]([C@@H](O)[C@@H]6O)CO)[C@H](O)[C@@H](O)[C@H]5O)C)[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]4O)C)C)(CC3)C)(C[C@@H]2O)C)(CO)C |
|
SMART | [#6][C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CC[C@]([#6])([#6])C[C@H]3C3=CC[C@@H]5[C@@]6([#6])C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](COC(=O)C[C@]([#6])(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H](O)[C@H]7O)[C@@]([#6])(CO)[C@@H]6CC[C@@]5([#6])[C@]3([#6])CC4 |
| CAS No. | 123714-91-0 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C529635 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | NA, |
| Drug-Likeliness Filters | Lipinski's rule of five | No |
| Ghose filter | No |
| Veber filter | No |
| Muegge Filter | No |
| Similarity Search | Human metabolite database | FDA approved drugs |